UCSF

ZINC06096247

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2006 28 Yes

Popular Name: 1-Piperidinepropanamine, beta-methyl-N-(3-phenyl-5-isoxazolyl)-N-(phenylmethyl)-, (E)-2-butenedioate (1:1); LS-115971; beta-Methyl-N-(3-phenyl-5-isoxazolyl)-N-(phenylmethyl)-1-piperidinepropanamine fumarate 1-Piperidinepropanamine, beta-me…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.93 2.54 -43.28 1 4 1 33 376.524 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 9000 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors
Thrombin signalling through proteinase activated receptors (PARs)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.